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sodium 3-(13C)methyl-2-oxo(1,2,3,4-13C4)butanoate
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ChemBase ID:
135617
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Molecular Formular:
C5H7NaO3
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Molecular Mass:
143.06032419
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Monoisotopic Mass:
143.04606256
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SMILES and InChIs
SMILES:
[13CH3][13CH]([13CH3])[13C](=O)[13C](=O)[O-].[Na+]
Canonical SMILES:
[13CH3][13CH]([13C](=O)[13C](=O)[O-])[13CH3].[Na+]
InChI:
InChI=1S/C5H8O3.Na/c1-3(2)4(6)5(7)8;/h3H,1-2H3,(H,7,8);/q;+1/p-1/i1+1,2+1,3+1,4+1,5+1;
InChIKey:
WIQBZDCJCRFGKA-JFGXUQBHSA-M
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Cite this record
CBID:135617 http://www.chembase.cn/molecule-135617.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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sodium 3-(13C)methyl-2-oxo(1,2,3,4-13C4)butanoate
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IUPAC Traditional name
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sodium 3-(13C)methyl-2-oxo(1,2,3,4-13C4)butanoate
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Synonyms
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Sodium α-ketoisovalerate-13C5
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2-Keto-3-methylbutyric acid-13C5 sodium salt
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Sodium α-ketoisovalerate-13C5,3-d1
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2-Keto-3-methylbutyric acid-13C5,3-d1 sodium salt
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α-酮异戊酸钠-13C5
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2-酮-3-甲基丁酸-13C5 钠盐
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CAS Number
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MDL Number
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MFCD04118216
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MFCD09842678
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.3715856
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H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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-0.8053445
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LogD (pH = 7.4)
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-2.1005332
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Log P
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1.309396
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Molar Refractivity
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38.0282 cm3
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Polarizability
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10.506555 Å3
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Polar Surface Area
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57.2 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
663980
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Packaging This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service. |
Sigma Aldrich -
607568
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Packaging 250 mg in glass bottle This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service. |
PATENTS
PATENTS
PubChem Patent
Google Patent